We provide data, insights, and technologies needed to accelerate drug discovery, drive materials innovation and find better starting places.
Chemical Services - AI and Machine Learning Solutions
We provide data, insights, and technologies needed to accelerate drug discovery, drive materials innovation and find better starting places.
Improve prediction accuracy
Data, descriptors, and algorithms all play critical roles in machine learning and must be carefully optimized to maximize prediction accuracy.
Discover new chemistry
Models cannot predict what they haven’t seen. Data diversity and representation, even in sparsely populated subspaces, enable more novel predictions.
Find more viable starting places
Identify more promising leads and targets to reduce the need for unnecessary trials and experiments required to improve R&D efficiency.
Molecular representation is the most important part of AI. If you get it wrong, you are lost from the beginning. It's even more important than the algorithm.
Jürgen Cox, Ph.D.ProfessorMax Planck Institute of Biochemistry
Resources
Curated training sets for innovative AI predictions
Keep a Chemist-in-the-Loop to optimize machine learning
Data quality: the not-so-secret sauce for AI and machine learning
Data modeling – a fundamental pillar of AI
Accelerating innovation in materials science with machine learning
